Molecular dynamics simulations of the different self-assembled structures based on the beta-cyclodextrin and adamantane were performed. The line shift and non-uniform broadening of the T-1 -> S-0 transition of naphthalene molecule inserted into these structures were calculated. It was found that line width is mainly governed by the nearest-neighbor environment. The most important factor was the existence of the typical "sandwich" structural pattern. The main findings provide a way to the rational design of new materials for nanophotonics. (C) 2016 Elsevier B.V. All rights reserved.