In this study, a noninvasive experimental method and a discrete element method (DEM) model were used to investigate the micro-macro behavior of TATB granules including global deformations, contact forces, stress distributions, local coordination number, local pore ratio, particle kinematics, and granule displacement during compacting process. The TATB granule deformation and structural evolution during compaction process were studied by X-ray tomography and the deformation characteristics of deformable material. The size and number of granules with different sizes were determined from the CT images. The digital microstructure can be directly used for the numerical simulation setup. The DEM method was used for the numerical simulation of TATB granules during compaction. The contact forces and displacement vectors in compaction process were obtained. The behaviors and stress distributions at different pressures were also derived from the simulation. This study evaluated the possibility to better describe the behaviors of TATB granules.