Transformation of mechanically interlocked molecules (e. g., rotaxanes and catenanes) into nanoscale materials or devices is an important step towards their real applications. In our current work, an azobenzene-modified beta-cyclodextrin (beta-CD) derivative that can form a self-inclusion complex in aqueous solution was prepared. The self-included beta-CD derivative was then functionalized onto a gold nanoparticle (AuNP) surface via a ligand-exchange reaction in aqueous solution, leading to the formation of AuNP-[1]rotaxane hybrids. Corresponding non-self-included beta-CD derivative functionalized AuNPs were also developed in a DMF/H2O mixture solution for control experiments. These hybrids were fully characterized by UV-vis and circular dichroism spectroscopies, together with transmission electron microscopy (TEM). The competitive binding behavior of the hybrids with an adamantane dimer was investigated.