The invention discloses a CL-20/HMX eutectic and a compound simulation method, and the method comprises the steps of opening a crystal information file of the CL-20/HMX eutectic with a material work station and changing all N-O singly-bounds in the file into dotted double bonds; building a super package model and cutting the super package model along three crystal faces of (001), (010) and (100) respectively to obtain cutting models; building an HTPB molecular chain and controlling the content of the binder HTPB below 5%; compressing the constructed HTPB molecular chain gradually and conducting molecular dynamics simulation until the density of the HTPB molecular chain reaches a theoretical value; setting a vacuum layer of a certain thickness in the upper portion of the three cutting models, and filling the vacuum layer with the compressed HTPB molecular chain to build a polymer bonding compound model corresponding to the cutting model; and then conducting molecular dynamics simulation to the cutting model and the polymer bonding compound model corresponding to the cutting model. The interface performance of the model obtained by cutting different crystal faces is researched; the method is simple and safe; and the cost is low.