The eight kinds of descriptors were calculated by Gaussian98 and Cerius2 program packages on the basis of structure-properties, such as electron and space of substance. The descriptors include the dipole, the energy of the highest occupied molecular orbital(E_HOMO）, the energy of the lowest virtual molecular orbital（E_LUMO）, molecular total energy(E), rotable bonds, the bond length of the weakest R—NO₂, Hbond donor and midpoint potential(V_mid). The relationships between the densities of aromatic explosives and the eight kinds of descriptors were established by QSPR method in Cerius2 program package, and the correlative coefficient was 0.909. The average errors between the prediced and experimental densities were 3.33 and 2.94 percent in the training set constituted by 30 compounds and the predicting set constituted by 15 compounds separately.