In this paper, the regulation mechanism of intramolecular charge transfer in non-fullerene acceptors was investigated through a tight-binding quantum model. The key factors influencing intramolecular charge transfer were elucidated from three aspects: push-pull electronic structure, interatomic coupling, and electron-lattice interaction. The study has demonstrated that improving the electron-donating ability of the central group or the electron-withdrawing ability of terminal group can significantly increase the charge transfer amount and reduce the binding energy of the charge transfer state through the synergistic effect of narrowing energy level gaps and strengthening the intramolecular local electric field, thereby facilitating self-dissociation of the excited state. The increase in the interatomic transition integral of the central group (including heteroatoms and carbon atoms) leads to a non-monotonic response of the charge transfer amount, firstly decreasing and then stabilizing. This behavior arises from either orbital localization or system rigidification. However, the increase in the interatomic transition integral of carbon atoms in the terminal group can optimize the interaction between the donor and acceptor units, resulting in monotonically increasing charge transfer amount. In addition, the increase in the electron-lattice coupling strength will intensify polaron localization and non-radiative energy loss, thereby significantly suppressing charge transfer process. The results indicate that the design of high-performance non-fullerene molecules requires coordinated optimization of the push-pull electronic structure to minimize the binding energy of the charge transfer state. By finely tuning the moderate delocalization of central group and the strong coupling of terminal group, along with employing molecular modification strategies to mitigate excessively strong electron-lattice interaction, efficient intramolecular charge transfer and separation can be accomplished.