Three types of organic cage compounds, namely, cucurbit[6]uril (Q[6]), hemicucurbit[6]uril (HQ[6]), and β-cyclodextrin (BC), with different cavity structures as heterogeneous nucleation agents were selected for a polypropylene (PP) foaming injection molding process. The experimental results showed that Q[6] with a “natural” cavity structure possessed the best nucleation efficiency of these three cage compounds. The nucleation mechanism of organic cage compounds was explored through classical nucleation theory, molecular structure, and in situ visual injection molding analysis.