To study the micro-scale mechanical properties and failure behavior, and achieve the goal of “performance-oriented” design of microstructure and material performance prediction, in this study, computer simulation, micromechanics calculation and virtual failure analysis on microstructures of polycrystalline materials with multi-component and multiphase are realised by means of programming and finite element numerical simulation. Under the condition of creating representative volume element of microstructures of polycrystalline material and polycrystalline matrix composite that are constructed by material microstructure computer simulation software ProDesign, and based on the secondary development of the commercial finite element software ABAQUS, numerical calculation of micro-scale mechanics of microstructures is implemented. The results of the numerical simulation can be used to predict material performance, identify “material structure weakness”, evaluate initialization and propagation of microcracks of microstructures for heterogeneous materials and deduce the behavior of “virtual failure” of microstructure.