Packing structures of the reported CL-20, HMX, BTF and TNT cocrystals were studied by Hirshfeld surface and fingerprint plot from densities, packing coefficients and molecular interaction contributions. Results show that the packing coefficients of most energetic cocrystals are between their conformers. Energetic molecules in different energetic cocrystals possess different intermolecular interactions with neighboring molecules. The total percentage of O…H and O…O in CL-20 cocrystals are more than 70%, indicating the two interactions making cocrystals stable. O…H in HMX cocrystals plays an dominant role with the amount of more than 50%. C…O and C…C in BTF cocrystals and TNT cocrystals are more than that in CL-20 cocrystals and HMX cocrystals, which proves π packing is obvious in BTF cocrystals and TNT cocrystals.