In order to provide accurate guidance for the formulation of actual production process parameters and quality control of polymer bonded explosive (PBX), the research progress of numerical simulation of PBX compression molding based on the continuum hypothesis and the perspective of microparticle science is combed, and the physical property model, microstructure damage characterization and evolution of explosive crystal particles and binders, and the related theories of the mechanical behavior of PBX under mechanical load are introduced. From the perspectives of PBX material characteristics and the special geometric structure of bulk composite composites, the difficulties of PBX compression theory research are analyzed, and the idea of PBX compression deformation and damage analysis based on statistical concept is proposed. The results show that numerical simulation can overcome the limitations of physical experiments, so as to obtain important information of PBX under the action of thermo-mechanical coupling.