The crystal morphologies of β-HMX (octahydro-1,3,5,7-tetranitro-1, 3, 5, 7-tetrazocine) in eight pure organic solvents were predicted based on the modified attachment energy (AE) model by using molecular dynamics (MD) method. Results demonstrate that the morphological dominant crystal faces of β-HMX in vacuum are: (0 1 1), (1 1 -1), (0 2 0), (1 0 0) and (1 0 -2), respectively. The (1 0 0) face is the most polar crystal face and has the largest interaction energy with the solvent molecules, which results in a slow growth rate and appears as dominant face in the final crystal morphology. The (1 0 -2) and (0 2 0) faces have the small interaction energies with the solvent molecules, which appear as small areas or even disappear in the final crystal morphology. The order of the aspect ratio of the crystal morphology is: cyclopentanone>cyclohexanone>N, N-dimethylacetamide (DMAC)>pyridine>acetone>triethyl phosphate>propylene carbonate>Dimethyl sulfoxide (DMSO), which indicates that DMSO and propylene carbonate are more favorable for the spheroidization of β-HMX in crystallization experiments. The experimental crystal morphologies of β-HMX in eight pure organic solvents were investigated using a natural cooling recrystallization method. Results show that the predicted morphologies are in good agreement with the experimental results. The attached energy (AE) model is suitable for predicting the crystal morphology of β-HMX, which may serve as a guide in β-HMX recrystallization experiments.