Molecular dynamics (MD) simulations were carried out to investigate mechanical properties of 2, 4, 6, 8, 10, 12‐hexanitro‐2, 4, 6, 8, 10, 12‐hexaazaisowurtzitane (CL‐20) based materials. The effects of adding acrylate rubber polymer (AR‐71) as binder and dioctyl adipate (DOA) as plasticizer were analyzed. The safety factors of the CL‐20 materials were judged from the various calculated mechanical properties. In addition to these, thermal stabilities of CL‐20 based materials were also investigated by the combinations of quantum mechanical (QM) calculations and MD simulations. The simulation results indicate that addition of AR‐71 and DOA help to stabilize the CL‐20 materials. Our simulation results agree well with experimental observations.