The existing cocrystal preparation of CL-20 is difficult to form large-scale production. And new ligands and processes are needed to change the current situation. Molecular dynamics simulation was performed on CL-20/DNDA7(3.5-dinitro-3.5-diazaheptane) and CL-20/HMX cells. Radial function analysis, Hirshfeld surface comparison analysis, and growth simulation analysis were performed on the simulation results. The results show that: Decreasing the temperature is beneficial to increase the strength of the hydrogen bond of CL-20/DNDA7 cocrystal, especially at 203K; The maximum initiation N-N bond length is smaller than that of CL-20 crystal and CL-20/HMX cocrystal; The hydrogen bond interaction of CL-20/HMX cocrystal is lower than that of CL-20/DNDA5 and CL-20/DNDA7 cocrystal. Decreasing the temperature is beneficial to cocrystal formation. The sensitivity of CL-20/DNDA7 is lower than that of CL-20 and CL-20/HMX cocrystal. CL-20 is more likely to form hydrogen bonds with linear nitroamine explosives than CL-20/HMX. Keywords: cocrystal; Molecular dynamics simulation; hydrogen bond interaction; sensitivity